# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:45:12 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1sc(cc1)[S](=O)(=O)n2cccn2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7Y3  7Y3  1-(5-bromanylthiophen-2-yl)sulfonylpyrazole  ligand  19  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7Y3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7Y3  BR1  BR  BR    0   0.070  -3.5371  -0.6275  -0.1182
 7Y3  S2   S   S2    0   0.386  -0.6930   0.2243  -0.9470
 7Y3  C3   C   CR5   0  -0.334  -1.8452  -0.0030   0.2984
 7Y3  C4   C   CR15  0  -0.137  -1.3801   0.3356   1.5366
 7Y3  C5   C   CR15  0  -0.126  -0.0439   0.7898   1.4857
 7Y3  C6   C   CR5   0  -0.446   0.4454   0.7832   0.2121
 7Y3  S7   S   S     0   1.413   2.0460   1.2166  -0.2834
 7Y3  O8   O   OS    0  -0.614   2.0254   1.4825  -1.7038
 7Y3  O9   O   OS    0  -0.593   2.6050   2.1306   0.6792
 7Y3  N10  N   NR5   0  -0.458   2.9113  -0.2346  -0.1321
 7Y3  C12  C   CR15  0   0.074   3.2171  -1.1289  -1.1147
 7Y3  C13  C   CR15  0  -0.490   3.7614  -2.2038  -0.4749
 7Y3  C14  C   CR15  0  -0.009   3.7194  -1.8696   0.8989
 7Y3  N11  N   N     0  -0.248   3.1960  -0.6840   1.0961
 7Y3  H1   H   HCR5  0   0.308  -1.9642   0.2680   2.4420
 7Y3  H2   H   HCR5  0   0.313   0.5176   1.1072   2.3521
 7Y3  H3   H   HCR5  0   0.323   3.0451  -0.9284  -2.1588
 7Y3  H4   H   HCR5  0   0.283   4.1431  -3.1044  -0.9246
 7Y3  H5   H   HCR5  0   0.283   4.0561  -2.4594   1.7377

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7Y3  O9   S7   double    1.440  0.020  1.440
 7Y3  O8   S7   double    1.445  0.020  1.445
 7Y3  S7   N10  single    1.696  0.020  1.696
 7Y3  S7   C6   single    1.731  0.020  1.731
 7Y3  N11  N10  aromatic  1.338  0.020  1.338
 7Y3  N11  C14  aromatic  1.311  0.020  1.311
 7Y3  N10  C12  aromatic  1.363  0.020  1.363
 7Y3  C14  C13  aromatic  1.414  0.020  1.414
 7Y3  C12  C13  aromatic  1.364  0.020  1.364
 7Y3  C6   S2   aromatic  1.718  0.020  1.718
 7Y3  C6   C5   aromatic  1.364  0.020  1.364
 7Y3  S2   C3   aromatic  1.712  0.020  1.712
 7Y3  C5   C4   aromatic  1.412  0.020  1.412
 7Y3  C3   C4   aromatic  1.365  0.020  1.365
 7Y3  C3   BR1  single    1.851  0.020  1.851
 7Y3  C4   H1   single    0.930  0.020  1.080
 7Y3  C5   H2   single    0.930  0.020  1.080
 7Y3  C12  H3   single    0.930  0.020  1.080
 7Y3  C13  H4   single    0.930  0.020  1.080
 7Y3  C14  H5   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7Y3  C6   S2   C3    89.91  3.000
 7Y3  C4   C3   S2   113.43  3.000
 7Y3  C4   C3   BR1  126.81  3.000
 7Y3  S2   C3   BR1  119.76  3.000
 7Y3  H1   C4   C5   124.21  3.000
 7Y3  H1   C4   C3   124.11  3.000
 7Y3  C5   C4   C3   111.68  3.000
 7Y3  H2   C5   C6   124.32  3.000
 7Y3  H2   C5   C4   123.88  3.000
 7Y3  C6   C5   C4   111.80  3.000
 7Y3  S7   C6   C5   126.70  3.000
 7Y3  C5   C6   S2   113.19  3.000
 7Y3  S7   C6   S2   120.07  3.000
 7Y3  N10  S7   O9   106.57  3.000
 7Y3  N10  S7   O8   104.62  3.000
 7Y3  O9   S7   O8   123.07  3.000
 7Y3  N10  S7   C6   103.42  3.000
 7Y3  O8   S7   C6   108.32  3.000
 7Y3  O9   S7   C6   109.06  3.000
 7Y3  N11  N10  C12  113.16  3.000
 7Y3  C12  N10  S7   127.68  3.000
 7Y3  N11  N10  S7   118.53  3.000
 7Y3  H3   C12  C13  131.68  3.000
 7Y3  H3   C12  N10  122.74  3.000
 7Y3  C13  C12  N10  105.56  3.000
 7Y3  H4   C13  C14  127.86  3.000
 7Y3  H4   C13  C12  127.21  3.000
 7Y3  C14  C13  C12  104.92  3.000
 7Y3  H5   C14  N11  120.12  3.000
 7Y3  H5   C14  C13  128.06  3.000
 7Y3  N11  C14  C13  111.81  3.000
 7Y3  C14  N11  N10  104.51  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7Y3  CONST_01  C4   C5   C6   S2     0.00   0.0  0
 7Y3  CONST_02  C5   C4   C3   S2     0.00   0.0  0
 7Y3  CONST_03  C5   C6   S2   C3     0.00   0.0  0
 7Y3  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 7Y3  CONST_05  C6   S2   C3   C4     0.00   0.0  0
 7Y3  CONST_06  C13  C14  N11  N10    0.00   0.0  0
 7Y3  CONST_07  C14  C13  C12  N10    0.00   0.0  0
 7Y3  CONST_08  C14  N11  N10  C12    0.00   0.0  0
 7Y3  CONST_09  N11  C14  C13  C12    0.00   0.0  0
 7Y3  CONST_10  N11  N10  C12  C13    0.00   0.0  0
 7Y3  CONST_11  C6   S2   C3   BR1  180.00   0.0  0
 7Y3  CONST_12  C5   C4   C3   BR1  180.00   0.0  0
 7Y3  CONST_13  S7   C6   S2   C3   180.00   0.0  0
 7Y3  CONST_14  S7   C6   C5   C4   180.00   0.0  0
 7Y3  CONST_15  C14  N11  N10  S7   180.00   0.0  0
 7Y3  CONST_16  C13  C12  N10  S7   180.00   0.0  0
 7Y3  CONST_17  H2   C5   C6   S2   180.00   0.0  0
 7Y3  CONST_18  H1   C4   C3   S2   180.00   0.0  0
 7Y3  CONST_19  H5   C14  N11  N10  180.00   0.0  0
 7Y3  CONST_20  H4   C13  C12  N10  180.00   0.0  0
 7Y3  CONST_21  H3   C12  C13  C14  180.00   0.0  0
 7Y3  Var_01    N10  S7   C6   S2   -90.25  30.0  1
 7Y3  Var_02    N11  N10  S7   C6   -72.22  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7Y3  plan-1  BR1  0.020
 7Y3  plan-1  S2   0.020
 7Y3  plan-1  C3   0.020
 7Y3  plan-1  C4   0.020
 7Y3  plan-1  C5   0.020
 7Y3  plan-1  C6   0.020
 7Y3  plan-1  S7   0.020
 7Y3  plan-1  H1   0.020
 7Y3  plan-1  H2   0.020
 7Y3  plan-2  S7   0.020
 7Y3  plan-2  N10  0.020
 7Y3  plan-2  C12  0.020
 7Y3  plan-2  C13  0.020
 7Y3  plan-2  C14  0.020
 7Y3  plan-2  N11  0.020
 7Y3  plan-2  H3   0.020
 7Y3  plan-2  H4   0.020
 7Y3  plan-2  H5   0.020

